1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C23H19N3O4S — CID 57396699

IUPAC1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)cs2)C1
InChIInChI=1S/C23H19N3O4S/c27-23(28)17-11-26(12-17)13-20-10-16(14-31-20)21-24-22(30-25-21)15-6-8-19(9-7-15)29-18-4-2-1-3-5-18/h1-10,14,17H,11-13H2,(H,27,28)
InChIKeyBBKPNEUTSVSQSU-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.77
Rot. Bonds7

About 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57396699) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57396699
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)cs2)C1
InChIInChI=1S/C23H19N3O4S/c27-23(28)17-11-26(12-17)13-20-10-16(14-31-20)21-24-22(30-25-21)15-6-8-19(9-7-15)29-18-4-2-1-3-5-18/h1-10,14,17H,11-13H2,(H,27,28)
InChIKeyBBKPNEUTSVSQSU-UHFFFAOYSA-N
XLogP4.77
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[5-[4-(3-methylphenoxy)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 57400137
1-[[4-[5-(4-benzylphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11977819
methyl 1-[[3-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68526846
1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70687715
1-[[4-methyl-5-[4-(4-phenoxyphenyl)imidazol-1-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 175254022
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548
1-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 68522964
methyl 1-[[5-[5-(3-fluoro-4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylthiophen-2-yl]methyl]azetidine-3-carboxylate
CID 68525875
3-(4-ethylthiophen-2-yl)-5-(4-phenoxyphenyl)-1,2,4-oxadiazole
CID 173089930
1-[[4-[3-(4-cyclohexylphenyl)-1,2,4-oxadiazol-5-yl]furan-2-yl]methyl]azetidine-3-carboxylic acid
CID 68524488
1-[[5-[5-[4-(2,3-difluorophenoxy)-3-fluorophenyl]-1,2,4-oxadiazol-3-yl]-4-ethylthiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11978159
1-[[4-[5-(1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]naphthalen-1-yl]methyl]azetidine-3-carboxylic acid
CID 162427300

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57396699) is 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2cc(-c3noc(-c4ccc(Oc5ccccc5)cc4)n3)cs2)C1.
What is the InChIKey of 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BBKPNEUTSVSQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-23(28)17-11-26(12-17)13-20-10-16(14-31-20)21-24-22(30-25-21)15-6-8-19(9-7-15)29-18-4-2-1-3-5-18/h1-10,14,17H,11-13H2,(H,27,28).
What are the key properties of 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57396699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).